2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C20H16N2O5S — CID 42966675

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccccc2NC1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O5S/c23-17(11-16-18(24)21-14-7-3-4-8-15(14)28-16)27-10-9-22-19(25)12-5-1-2-6-13(12)20(22)26/h1-8,16H,9-11H2,(H,21,24)
InChIKeyLAKGIELYCPQOJS-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.33
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 42966675) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID42966675
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(CC1Sc2ccccc2NC1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O5S/c23-17(11-16-18(24)21-14-7-3-4-8-15(14)28-16)27-10-9-22-19(25)12-5-1-2-6-13(12)20(22)26/h1-8,16H,9-11H2,(H,21,24)
InChIKeyLAKGIELYCPQOJS-UHFFFAOYSA-N
XLogP2.33
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 42966675) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(CC1Sc2ccccc2NC1=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is LAKGIELYCPQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c23-17(11-16-18(24)21-14-7-3-4-8-15(14)28-16)27-10-9-22-19(25)12-5-1-2-6-13(12)20(22)26/h1-8,16H,9-11H2,(H,21,24).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 396.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 42966675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).